ChemSpider 2D Image | (1R,3S,4S,5S,6R,7R)-1-(4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl)-6-[(3-carboxypropanoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C29H34O16

(1R,3S,4S,5S,6R,7R)-1-(4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl)-6-[(3-carboxypropanoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

  • Molecular FormulaC29H34O16
  • Average mass638.571 Da
  • Monoisotopic mass638.184692 Da
  • ChemSpider ID9939395

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,3S,4S,5S,6R,7R)-1-(4-Acetoxy-5-methyl-3-methylen-6-phenylhexyl)-6-[(3-carboxypropanoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(1R,3S,4S,5S,6R,7R)-1-(4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl)-6-[(3-carboxypropanoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid [ACD/IUPAC Name]
Acide (1R,3S,4S,5S,6R,7R)-1-(4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl)-6-[(3-carboxypropanoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 895.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.3±3.0 kJ/mol
Flash Point: 288.7±27.8 °C
Index of Refraction: 1.619
Molar Refractivity: 145.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 6.36
ACD/LogD (pH 5.5): -2.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 261 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 81.1±5.0 dyne/cm
Molar Volume: 414.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement